Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentane
The application of time-dependent density functional theory to hybrid functionals for the prediction of Raman intensities was investigated. The theoretical methods included self-consistent field, static and time dependent density functional theory, and coupled cluster theory. The theoretical methods predicted a large bridgehead intensity parameter, but differed widely in the actual value. The values predicted at the coupled-cluster level were found to be correct within experimental error.
R. Dawes and K. M. Gough, "Absolute Intensities of Raman Trace Scattering from Bicyclo-[1.1.1]-pentane," Journal of Chemical Physics, vol. 121, no. 3, pp. 1278 - 1284, American Institute of Physics (AIP), Jan 2004.
The definitive version is available at https://doi.org/10.1063/1.1764499
Keywords and Phrases
Chemical bonds; Conformations; Distillation; Electron transitions; Electronic properties; Hydrocarbons; Hydrolysis; Molecular structure; Probability density function; Raman scattering, Coupled cluster theory; Cryodistillation; Raman intensity; Raman trace scattering, Molecular physics
International Standard Serial Number (ISSN)
Article - Journal
© 2004 American Institute of Physics (AIP), All rights reserved.
01 Jan 2004